4-chloro-5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 752703
• 分子式: C16H23ClN6S
• 平均质量: 366.91202
• 单一同位素质量: 366.13934345
• SMILES: n1c(sc(c1Cl)CN1CCN(c2c(c(ncn2)C)C)CC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCN(CC1)c1ncnc(c1C)C)N(C)C
• InChI: InChI=1S/C16H23ClN6S/c1-11-12(2)18-10-19-15(11)23-7-5-22(6-8-23)9-13-14(17)20-16(24-13)21(3)4/h10H,5-9H2,1-4H3
• InChIKey: DLFAKKUPUJUBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.167016
• LogD (pH = 7.4): 3.3380802
• Log P: 3.376369
• 摩尔折射率: 102.5203 cm^3
• 极化性: 37.38269 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.05
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4